2,3-dichloro-4-{[3-(4-hydroxyphenyl)propanamido]imino}but-2-enoic acid

• ChemBase ID: 82299
• Molecular Formular: C13H12Cl2N2O4
• Molecular Mass: 331.15138
• Monoisotopic Mass: 330.01741223
• SMILES: N(=C\C(=C(\C(=O)O)/Cl)\Cl)/NC(=O)CCc1ccc(cc1)O
• Canonical SMILES: O=C(CCc1ccc(cc1)O)N/N=C/C(=C(/C(=O)O)\Cl)/Cl
• InChI: InChI=1S/C13H12Cl2N2O4/c14-10(12(15)13(20)21)7-16-17-11(19)6-3-8-1-4-9(18)5-2-8/h1-2,4-5,7,18H,3,6H2,(H,17,19)(H,20,21)
• InChIKey: OXJMSUSKVGDOBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-4-{[3-(4-hydroxyphenyl)propanamido]imino}but-2-enoic acid
• IUPAC Traditional name: 2,3-dichloro-4-{[3-(4-hydroxyphenyl)propanamido]imino}but-2-enoic acid
• Synonyms: 2,3-dichloro-4-{2-[3-(4-hydroxyphenyl)propanoyl]hydrazono}but-2-enoic acid

Database IDs

• MDL Number: MFCD00122679
• PubChem SID: 162069418
• PubChem CID: 9582195

CALCULATED PROPERTIES

• Acid pKa: 3.3354743
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.17228907
• LogD (pH = 7.4): -1.4448113
• Log P: 1.9769293
• Molar Refractivity: 79.491 cm^3
• Polarizability: 29.91094 Å^3
• Polar Surface Area: 98.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true